22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol

C39H50O8 — CID 163094602

About 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol

22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol (PubChem CID 163094602) has the molecular formula C39H50O8 and a molecular weight of 646.82 g/mol. Its IUPAC name is 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol.

Molecular Properties

• Compound Name: 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol
• PubChem CID: 163094602
• Molecular Formula: C39H50O8
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.35
• IUPAC Name: 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol
• SMILES: C=C(OC1C(C)C2C(C)CCCCCCCC34OC56C(OC35C(=C)C)C3C5OC5(CO)C(O)C1(O)C2C31OC46C1C)c1ccccc1
• InChI: InChI=1S/C39H50O8/c1-20(2)37-34-18-14-9-7-8-11-15-21(3)26-22(4)29(43-23(5)25-16-12-10-13-17-25)35(42)28(26)36-24(6)38(34,47-36)39(37,46-34)31(45-37)27(36)30-33(19-40,44-30)32(35)41/h10,12-13,16-17,21-22,24,26-32,40-42H,1,5,7-9,11,14-15,18-19H2,2-4,6H3
• InChIKey: YWWRNHONLWHJHH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 110.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol?

The IUPAC name of 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol (CID 163094602) is 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol.

What is the SMILES notation for 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol?

The canonical SMILES for 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol is C=C(OC1C(C)C2C(C)CCCCCCCC34OC56C(OC35C(=C)C)C3C5OC5(CO)C(O)C1(O)C2C31OC46C1C)c1ccccc1.

What is the InChIKey of 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol?

The InChIKey is YWWRNHONLWHJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O8/c1-20(2)37-34-18-14-9-7-8-11-15-21(3)26-22(4)29(43-23(5)25-16-12-10-13-17-25)35(42)28(26)36-24(6)38(34,47-36)39(37,46-34)31(45-37)27(36)30-33(19-40,44-30)32(35)41/h10,12-13,16-17,21-22,24,26-32,40-42H,1,5,7-9,11,14-15,18-19H2,2-4,6H3.

What are the key properties of 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol?

22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol has a molecular weight of 646.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol is sourced from PubChem (CID 163094602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).